| General Information | |
|---|---|
| ZINC ID | ZINC000035075496 |
| Molecular Weight (Da) | 469 |
| SMILES | Cc1ccc2c(c1)Cc1c(C(=O)Nc3ccc(Cl)cc3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.678 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 7.37 |
| Activity (Ki) in nM | 177.828 |
| Polar Surface Area (PSA) | 46.92 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.33001136 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.9 |
| Xlogp3 | 6.97 |
| Wlogp | 6.77 |
| Mlogp | 5.56 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.94 |
| Esol log s | -7.42 |
| Esol solubility (mg/ml) | 1.77E-05 |
| Esol solubility (mol/l) | 3.78E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.77 |
| Ali solubility (mg/ml) | 7.97E-06 |
| Ali solubility (mol/l) | 1.70E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.32 |
| Silicos-it solubility (mg/ml) | 2.22E-08 |
| Silicos-it solubility (mol/l) | 4.74E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.932 |
| Logd | 4.493 |
| Logp | 6.694 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 7.74E-06 |
| Ppb | 1.0004 |
| Vdss | 1.571 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.159 |
| Cl | 4.346 |
| T12 | 0.042 |
| H-ht | 0.566 |
| Dili | 0.972 |
| Roa | 0.358 |
| Fdamdd | 0.901 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.348 |
| Bcf | 3.521 |
| Igc50 | 5.31 |
| Lc50 | 7.006 |
| Lc50dm | 6.156 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.066 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.829 |
| Nr-er-lbd | 0.457 |
| Nr-ppar-gamma | 0.945 |
| Sr-are | 0.961 |
| Sr-atad5 | 0.53 |
| Sr-hse | 0.656 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.971 |
| Vol | 436.654 |
| Dense | 1.07 |
| Flex | 27 |
| Nstereo | 0.148 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.311 |
| Fsp3 | 2.322 |
| Mce-18 | 0.083 |
| Natural product-likeness | 58.154 |
| Alarm nmr | -1.562 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |